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This collection contains part of the DFT adsorption structures used to develop GAME-Net-UQ, a graph neural network with uncertainty quantification for predicting the DFT energy. The dataset consists of (i) relaxed open- and closed-shell molecules and (ii) transition state structures of CHONS structures adsorbed on transition metal surfaces.

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Please use this identifier to cite or link to this collection: DOI: 10.19061/iochem-bd-1-328

This dataset derived results are published in:

Manuscript title: An end-to-end framework for reactivity in heterogeneous catalysis

Journal: Nat Chem Eng

DOI: 10.1038/s44286-026-00361-8